(1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide

C53H64ClN11O10S2 — CID 130323373

About (1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide

(1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide (PubChem CID 130323373) has the molecular formula C53H64ClN11O10S2 and a molecular weight of 1114.75 g/mol. Its IUPAC name is (1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide.

Molecular Properties

• Compound Name: (1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide
• PubChem CID: 130323373
• Molecular Formula: C53H64ClN11O10S2
• Molecular Weight: 1114.75 g/mol
• Exact Mass: 1113.40
• IUPAC Name: (1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide
• SMILES: NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSCC2(C(=O)NC(Cc3ccccc3)C(N)=O)C[C@@H](O)[C@H](NC1=O)C(=O)N2
• InChI: InChI=1S/C53H64ClN11O10S2/c54-35-20-16-32(17-21-35)23-36(56)46(69)62-41-28-76-77-29-53(52(75)63-38(45(58)68)24-30-9-3-1-4-10-30)27-42(66)43(51(74)65-53)64-47(70)37(13-7-8-22-55)59-48(71)40(26-33-14-18-34(19-15-33)44(57)67)60-49(72)39(61-50(41)73)25-31-11-5-2-6-12-31/h1-6,9-12,14-21,36-43,66H,7-8,13,22-29,55-56H2,(H2,57,67)(H2,58,68)(H,59,71)(H,60,72)(H,61,73)(H,62,69)(H,63,75)(H,64,70)(H,65,74)/t36-,37-,38?,39-,40+,41+,42+,43-,53?/m0/s1
• InChIKey: UTLJSPWKNRKJCE-JAWWPPRISA-N
• XLogP: -0.43
• TPSA: 362.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.75
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide?

The IUPAC name of (1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide (CID 130323373) is (1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide.

What is the SMILES notation for (1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide?

The canonical SMILES for (1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide is NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSCC2(C(=O)NC(Cc3ccccc3)C(N)=O)C[C@@H](O)[C@H](NC1=O)C(=O)N2.

What is the InChIKey of (1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide?

The InChIKey is UTLJSPWKNRKJCE-JAWWPPRISA-N. The full InChI is InChI=1S/C53H64ClN11O10S2/c54-35-20-16-32(17-21-35)23-36(56)46(69)62-41-28-76-77-29-53(52(75)63-38(45(58)68)24-30-9-3-1-4-10-30)27-42(66)43(51(74)65-53)64-47(70)37(13-7-8-22-55)59-48(71)40(26-33-14-18-34(19-15-33)44(57)67)60-49(72)39(61-50(41)73)25-31-11-5-2-6-12-31/h1-6,9-12,14-21,36-43,66H,7-8,13,22-29,55-56H2,(H2,57,67)(H2,58,68)(H,59,71)(H,60,72)(H,61,73)(H,62,69)(H,63,75)(H,64,70)(H,65,74)/t36-,37-,38?,39-,40+,41+,42+,43-,53?/m0/s1.

What are the key properties of (1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide?

(1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide has a molecular weight of 1114.75 g/mol, XLogP of -0.43, 18 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7R,10S,13S,21R)-4-(4-aminobutyl)-13-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-10-benzyl-7-[(4-carbamoylphenyl)methyl]-21-hydroxy-3,6,9,12,20-pentaoxo-15,16-dithia-2,5,8,11,19-pentazabicyclo[16.2.2]docosane-18-carboxamide is sourced from PubChem (CID 130323373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).